Summary

IMPPAT Phytochemical identifier: IMPHY008115

Phytochemical name: 8H-Cyclopentacyclododecen-8-one, 13,13a-bis(acetyloxy)-3-(benzoyloxy)-1,2,3,3a,6,7,9,12,13,13a-decahydro-6-hydroxy-2,5,9,9,12-pentamethyl-, (2R,3S,3aS,4E,6R,10E,12R,13R,13aR)-

Synonymous chemical names:
euphoscopin a

External chemical identifiers:
CID:6440690

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1[C@H](C)/C=CC(C)(C)C(=O)C[C@H](/C(=C[C@@H]2[C@]1(OC(=O)C)C[C@H]([C@@H]2OC(=O)c1ccccc1)C)/C)O

InChI:
InChI=1S/C31H40O8/c1-18-13-14-30(6,7)26(35)16-25(34)19(2)15-24-27(38-29(36)23-11-9-8-10-12-23)20(3)17-31(24,39-22(5)33)28(18)37-21(4)32/h8-15,18,20,24-25,27-28,34H,16-17H2,1-7H3/b14-13-,19-15-/t18-,20-,24+,25-,27+,28-,31-/m1/s1

InChIKey:
OQLAYVOSMBSWSF-FOFWAKMFSA-N

DeepSMILES:
CC=O)O[C@@H][C@H]C)/C=CCC)C)C=O)C[C@H]/C=C[C@@H][C@]%12OC=O)C)))C[C@H][C@@H]5OC=O)cccccc6)))))))))C))))))/C))O

Functional groups:
C/C(C)=C/C, C/C=CC, CC(=O)OC, CC(C)=O, CO, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC=CCCC2CCC(OC(=O)c3ccccc3)C2C=CCC1

Scaffold Graph/Node level:
OC1CCCCCC2CCC(OC(O)C3CCCCC3)C2CCCC1

Scaffold Graph level:
CC1CCCCCC2CCC(CC(C)C3CCCCC3)C2CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Jatrophane diterpenoids

NP-Likeness score: 2.535

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Chemical structure download